65434170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 13 13 14 15 16 17 17 18 18 19 20 20 20 21 21 21 16 12 20 14 21 10 7 10 22 9 29 30 9 11 10 12 16 13 15 23 17 14 24 15 25 18 19 26 19 27 28 31 32 33 34 35 36 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -1.3686 -3.1957 5.5874 -0.814 0.1553 2.0822 1.5413 -2.2449 2.4829 -0.917 1.9594 -3.3406 3.8426 4.2608 3.3191 -2.4143 -4.6058 -3.6796 -4.7753 -4.3713 6.4961 -0.0747 1.3 4.5324 3.6404 -5.5026 -3.8112 -5.76 2.7863 1.1112 -4.0719 -5.1078 -4.7921 6.4485 6.3523 7.5065 -2.2574 2.0351 0.8465 1.6547 -0.368 -2.3185 -0.0757 -0.1064 -1.0307 0.4744 1.1892 0.6935 -0.7209 0.544 1.4991 -1.4779 0.1219 -2.0495 -1.2496 2.7726 -0.1762 -1.3019 1.983 -1.5002 2.4852 0.678 -3.1174 -1.6961 -2.9922 -2.5894 3.8196 2.7415 2.4562 -1.0443 -0.4497 0.237 0.6643 -0.3523 0.0993 0.6762 -0.0132 -0.7976 0.0076 0.164 -0.3759 0.3085 0.4209 -0.1605 -0.3457 0.0679 0.4513 0.3536 -0.2952 0.2189 -0.1058 -0.6806 -0.3058 -0.3348 0.7392 -0.6538 0.7757 -0.5453 0.3662 -0.2107 -1.0706 -0.8306 -0.7959 0.1296 -1.6412 0.3605 -1.3566 -0.2193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6723A00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.7113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17975417129592777563 10608611 8 18411697699104764369 10616163 171 18412546547767068551 11315181 36 17749391502937073044 12107183 9 17756131298640578368 12236239 1 17095518509050890866 12403259 415 18201432619090493384 12500047 106 18409164398412539965 13402501 40 18413389860205277010 15042514 8 18118688953410683947 15196674 1 18411419479766082978 15375358 24 18411700984717874438 15788980 27 18040719177690379696 15961568 22 17751076023613774196 16988056 13 14942762320555199069 17844677 252 18409454721270339328 18681886 176 18340766048630285912 19433438 38 18411138047501402123 19489759 90 18260264161454933944 200 152 17704354381007403298 20645477 56 18335139757167779709 20645477 70 17703796873236670790 20871999 31 18409162208375052713 21033648 29 17988628718791749376 21267235 1 18339369655128814786 21279426 13 18340491041642344534 21315763 129 18409447016220134828 21682296 61 17559692654998211302 21709351 56 18410570708534847780 22393880 68 18339646646581830750 23402539 116 18334008398103984612 23402655 69 18200872877118835308 23557571 272 18410859862522745228 23559900 14 18341607122736905680 3004659 81 18261394400249754674 3545911 37 18412546500480022345 4073 2 18186526522809684354 4214541 1 18410292506006705049 5104073 3 18412544280177019082 5283173 99 18409726227353571505 542803 24 16950282918895369492 559249 180 18335696105561080634 59755656 215 18341618101411961670 6327066 14 17824531977709955589 9709674 26 18412550902937850727 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.33 12.64 2.39 0.73 9.95 0.24 -0.01 1.33 -1.55 -2.65 -0.17 -0.03 0.01 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 855.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 3 12 18 10 16 2 7 4 11 13 14 15 17 9 6 1 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 0.54 11 -0.15 12 0.08 13 -0.15 14 0.08 15 -0.15 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.36 30 0.4 4 -0.57 5 -0.55 6 -0.9 7 0.12 8 0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 7 9 11 13 14 15 rings 6 8 12 16 17 18 19 rings 21 0 0 0 0 0 0 0 1 2